CID 67676733

C26H40NO7PS — CID 67676733

IUPAC—
SMILESCCCCCCC(CO)NS(=O)(=O)CCCc1ccccc1.O=P(=O)C(O)COCc1ccccc1
InChIInChI=1S/C17H29NO3S.C9H11O4P/c1-2-3-4-8-13-17(15-19)18-22(20,21)14-9-12-16-10-6-5-7-11-16;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h5-7,10-11,17-19H,2-4,8-9,12-15H2,1H3;1-5,9-10H,6-7H2
InChIKeyMIKGKQSRYQLNLK-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.56
Rot. Bonds17

About CID 67676733

CID 67676733 (PubChem CID 67676733) has the molecular formula C26H40NO7PS and a molecular weight of 541.65 g/mol.

Molecular Properties

Compound NameCID 67676733
PubChem CID67676733
Molecular FormulaC26H40NO7PS
Molecular Weight541.65 g/mol
Exact Mass541.23
IUPAC Name—
SMILESCCCCCCC(CO)NS(=O)(=O)CCCc1ccccc1.O=P(=O)C(O)COCc1ccccc1
InChIInChI=1S/C17H29NO3S.C9H11O4P/c1-2-3-4-8-13-17(15-19)18-22(20,21)14-9-12-16-10-6-5-7-11-16;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h5-7,10-11,17-19H,2-4,8-9,12-15H2,1H3;1-5,9-10H,6-7H2
InChIKeyMIKGKQSRYQLNLK-UHFFFAOYSA-N
XLogP4.56
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 67677271
CID 67677271
CID 67677034
CID 67677034
N-(1-hydroxydecan-2-yl)decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 161269109
N-[(2R)-1-hydroxyhexan-2-yl]decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 163807610
trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
CID 57044122
N-(1-trityloxyoctan-2-yl)decane-1-sulfonamide
CID 23202661
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
CID 67677785
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
2-benzyloctoxymethylbenzene
CID 134979791
N-ethyl-1-phenylmethoxyhexan-2-amine
CID 131008308
(2R)-2-(ethylsulfonylamino)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylmethoxypropanamide
CID 10812084

Frequently Asked Questions

What is the IUPAC name of CID 67676733?
The IUPAC name of CID 67676733 (CID 67676733) is not available.
What is the SMILES notation for CID 67676733?
The canonical SMILES for CID 67676733 is CCCCCCC(CO)NS(=O)(=O)CCCc1ccccc1.O=P(=O)C(O)COCc1ccccc1.
What is the InChIKey of CID 67676733?
The InChIKey is MIKGKQSRYQLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S.C9H11O4P/c1-2-3-4-8-13-17(15-19)18-22(20,21)14-9-12-16-10-6-5-7-11-16;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h5-7,10-11,17-19H,2-4,8-9,12-15H2,1H3;1-5,9-10H,6-7H2.
What are the key properties of CID 67676733?
CID 67676733 has a molecular weight of 541.65 g/mol, XLogP of 4.56, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67676733 is sourced from PubChem (CID 67676733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).